N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide

C15H20Cl3NO2 — CID 7038293

IUPACN-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide
SMILESCCCCCCC(=O)N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3NO2/c1-2-3-4-8-11-13(20)19-14(15(16,17)18)21-12-9-6-5-7-10-12/h5-7,9-10,14H,2-4,8,11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyWJTKADKOJPWDJN-AWEZNQCLSA-N
MW352.69 g/mol
LogP4.85
Rot. Bonds8

About N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide

N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide (PubChem CID 7038293) has the molecular formula C15H20Cl3NO2 and a molecular weight of 352.69 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide
PubChem CID7038293
Molecular FormulaC15H20Cl3NO2
Molecular Weight352.69 g/mol
Exact Mass351.06
IUPAC NameN-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide
SMILESCCCCCCC(=O)N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3NO2/c1-2-3-4-8-11-13(20)19-14(15(16,17)18)21-12-9-6-5-7-10-12/h5-7,9-10,14H,2-4,8,11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyWJTKADKOJPWDJN-AWEZNQCLSA-N
XLogP4.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.69
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]butanamide
CID 3093381
N-(3-phenoxypropyl)propanamide
CID 1581116
N-(3-ethoxypropyl)-4-phenoxybutanamide
CID 2179064
3-methyl-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]butanamide
CID 2831117
N-(3-butoxypropyl)-4-phenoxybutanamide
CID 2914857
N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]butanamide
CID 3118258
N-(2-phenoxyethyl)nonanamide
CID 4605084
N-[2-(4-methoxyphenoxy)ethyl]nonanamide
CID 4066860
N-(3-methoxypropyl)-4-phenoxybutanamide
CID 2164009
N-[2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide
CID 3093379
N-(2-phenoxy-ethyl) arachidonoyl amine
CID 5283435
N-(2,2,2-Trichloro-1-phenoxy-ethyl)-acetamide
CID 4182272

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide (CID 7038293) is N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide is CCCCCCC(=O)N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide?
The InChIKey is WJTKADKOJPWDJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20Cl3NO2/c1-2-3-4-8-11-13(20)19-14(15(16,17)18)21-12-9-6-5-7-10-12/h5-7,9-10,14H,2-4,8,11H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide?
N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide has a molecular weight of 352.69 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide is sourced from PubChem (CID 7038293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).